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Showing NP-Card for methioninesulfone (NP0287627)

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Record Information
Version2.0
Created at2022-09-09 16:52:54 UTC
Updated at2022-09-09 16:52:55 UTC
NP-MRD IDNP0287627
Secondary Accession NumbersNone
Natural Product Identification
Common Namemethioninesulfone
DescriptionMethionine sulfone belongs to the class of organic compounds known as alpha amino acids. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon). A methionine derivative in which the sulfur has been oxidised to the corresponding sulfone. methioninesulfone is found in Bombyx mori. Methionine sulfone is a very strong basic compound (based on its pKa).
Structure
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MOL3D MOLSDFPDBSMILESInChI

MOL for NP0287627 (methioninesulfone)


  Mrv1533004241515022D          

 11 10  0  0  0  0            999 V2000
    0.4125    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    2.8579    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105    2.4454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    3.2704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    0.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
M  END
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3D MOL for NP0287627 (methioninesulfone)

     RDKit          3D

 22 21  0  0  0  0  0  0  0  0999 V2000
    2.6124    0.9935   -0.6263 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3293   -0.2525    0.5870 S   0  0  0  0  0  6  0  0  0  0  0  0
    3.2293    0.0458    1.7620 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7388   -1.6011    0.0670 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6117   -0.2801    1.1159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2102   -0.5577   -0.0857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6826   -0.6314    0.1089 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2486   -0.9149   -1.2244 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3082    0.5417    0.7087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9607    0.9158    1.8476 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2813    1.2405    0.0259 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6417    1.9921   -0.1447 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8280    1.0133   -1.4147 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5618    0.7362   -1.1471 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5363   -1.1738    1.7948 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3376    0.6455    1.6224 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1386   -1.4976   -0.5513 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0047    0.2543   -0.8400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8880   -1.5792    0.6892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7694   -0.2647   -1.9181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9137   -1.8804   -1.4617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3075    2.2547   -0.0400 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  2  0
  2  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 11  1  0
  9 10  2  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  5 15  1  0
  5 16  1  0
  6 17  1  0
  6 18  1  0
  7 19  1  1
  8 20  1  0
  8 21  1  0
 11 22  1  0
M  END
Download

3D SDF for NP0287627 (methioninesulfone)


  Mrv1533004241515022D          

 11 10  0  0  0  0            999 V2000
    0.4125    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    2.8579    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105    2.4454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    3.2704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    0.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0287627

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CS(=O)(=O)CCC(N)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C5H11NO4S/c1-11(9,10)3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)

> <INCHI_KEY>
UCUNFLYVYCGDHP-UHFFFAOYSA-N

> <FORMULA>
C5H11NO4S

> <MOLECULAR_WEIGHT>
181.21

> <EXACT_MASS>
181.040879012

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
22

> <JCHEM_AVERAGE_POLARIZABILITY>
16.872147443759992

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-amino-4-methanesulfonylbutanoic acid

> <ALOGPS_LOGP>
-3.17

> <JCHEM_LOGP>
-4.458130728269783

> <ALOGPS_LOGS>
-0.62

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.5450527697838594

> <JCHEM_PKA_STRONGEST_BASIC>
8.689360816923253

> <JCHEM_POLAR_SURFACE_AREA>
97.46

> <JCHEM_REFRACTIVITY>
39.0951

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.39e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methioninesulfone

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for NP0287627 (methioninesulfone)

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PDB for NP0287627 (methioninesulfone)
HEADER    PROTEIN                                 24-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-APR-15         0                                  
HETATM    1  C   UNK     0       0.770   6.668   0.000  0.00  0.00           C+0
HETATM    2  S   UNK     0       1.540   5.335   0.000  0.00  0.00           S+0
HETATM    3  O   UNK     0       0.206   4.565   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0       2.874   6.105   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       2.310   4.001   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.540   2.667   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.310   1.334   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0       3.850   1.334   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       2.310  -1.334   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4    5                                             
CONECT    3    2                                                            
CONECT    4    2                                                            
CONECT    5    2    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9                                                            
MASTER        0    0    0    0    0    0    0    0   11    0   20    0
END

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3D PDB for NP0287627 (methioninesulfone)
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SMILES for NP0287627 (methioninesulfone)
CS(=O)(=O)CCC(N)C(O)=O
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INCHI for NP0287627 (methioninesulfone)
InChI=1S/C5H11NO4S/c1-11(9,10)3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)
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View in JSmol
Synonyms
ValueSource
Methionine S,S-dioxideChEBI
Methionine sulphoneGenerator
DL-Methionine sulphoneGenerator
Methionine sulfone, 35S-labeled, (+-)-isomerMeSH
Methionine sulfoneMeSH
Methionine sulfone, (+-)-isomerMeSH
Methionine sulfone, (S)-isomerMeSH
Chemical FormulaC5H11NO4S
Average Mass181.2100 Da
Monoisotopic Mass181.04088 Da
IUPAC Name2-amino-4-methanesulfonylbutanoic acid
Traditional Namemethioninesulfone
CAS Registry NumberNot Available
SMILES
CS(=O)(=O)CCC(N)C(O)=O
InChI Identifier
InChI=1S/C5H11NO4S/c1-11(9,10)3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)
InChI KeyUCUNFLYVYCGDHP-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 25 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 252 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 50 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 75 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 176 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 201 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 226 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Bombyx moriLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as alpha amino acids. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon).
KingdomOrganic compounds  
Super ClassOrganic acids and derivatives  
ClassCarboxylic acids and derivatives  
Sub ClassAmino acids, peptides, and analogues  
Direct ParentAlpha amino acids  
Alternative Parents
Substituents
  • Alpha-amino acid
    • 

  • Thia fatty acid
    • 

  • Fatty acyl
    • 

  • Fatty acid
    • 

  • Sulfone
    • 

  • Sulfonyl
    • 

  • Amino acid
    • 

  • Carboxylic acid
    • 

  • Monocarboxylic acid or derivatives
    • 

  • Organic nitrogen compound
    • 

  • Hydrocarbon derivative
    • 

  • Organic oxide
    • 

  • Primary amine
    • 

  • Organosulfur compound
    • 

  • Organooxygen compound
    • 

  • Organonitrogen compound
    • 

  • Organopnictogen compound
    • 

  • Primary aliphatic amine
    • 

  • Organic oxygen compound
    • 

  • Carbonyl group
    • 

  • Amine
    • 

  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP-3.2ALOGPS
logP-4.5ChemAxon
logS-0.62ALOGPS
pKa (Strongest Acidic)1.55ChemAxon
pKa (Strongest Basic)8.69ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area97.46 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity39.1 m³·mol⁻¹ChemAxon
Polarizability16.87 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI ID132188  
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]